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| 聚乙烯在石墨表面结晶的分子动力学模拟 | |
| 引用本文： | 关欣,杨华,赵小军,孙苗. 聚乙烯在石墨表面结晶的分子动力学模拟[J]. 分子科学学报, 2009, 25(6) |
| 作者姓名： | 关欣 杨华 赵小军 孙苗 |
| 作者单位： | 1. 天津大学电子信息工程学院,天津,300072 2. 天津师范大学化学与生命科学学院,天津,300387 3. 哈尔滨理工大学化工与环境工程学院,黑龙江,哈尔滨,150080 |
| 基金项目： | 国家自然科学基金资助项目，天津市高等学校科技发展基金计划项目 |
| 摘 要： | 采用分子动力学方法模拟了聚乙烯在石墨(001)表面的吸附和结晶过程;直观的给出了聚乙烯链被石墨(001)面吸附并诱导形成有序的片层晶体的过程;发现结晶温度对得到的有序结构中的聚乙烯链相对石墨表面的特定取向有影响(300 K和600 K时的取向方向不同);表面覆盖率影响聚乙烯吸附层的厚度,对取向的方向无影响. |
| 关 键 词： | 聚乙烯 石墨 结晶 分子动力学模拟 |
Molecular dynamics simulation on the crystallization of polyethylene on the graphite(001) surface |
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| GUAN Xin,YANG Hua,ZHAO Xiao-Jun,SUN Miao. Molecular dynamics simulation on the crystallization of polyethylene on the graphite(001) surface[J]. Journal of Molecular Science, 2009, 25(6) | |
| Authors: | GUAN Xin YANG Hua ZHAO Xiao-Jun SUN Miao |
| Affiliation: | GUAN Xin1,YANG Hua2,ZHAO Xiao-Jun2,SUN Miao3(1.School of Electronics and Information Engineering,Tianjin University,Tianjin 300072,China,2.College of Chemistry and Life Science,Tianjin Normal University,Tianjin 300387,3.School of Chemical and Environmental Engineering,Harbin University of Science and Technology,Harbin 150080,China) |
| Abstract: | Molecular dynamics simulation was used to investigate the crystallization of polyethylene on the graphite (001) surface at 300 K.The results show that the graphite surface can induce polyethylene forming ordered structure.The polyethylene chain of the ordered structure matches the graphite surface and is oriented one special direction to the texture of graphite surface.When the simulation temperature increases up to 600 K,the ordered structure can also be obtained for polyethylene on the graphite (001) surf... |
| Keywords: | polyethylene graphite crystallization molecular dynamics simulation |
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